Using protochirons for three-dimensional coding of certain chemical structures.

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

Authors

For three-dimensional coding (including enantiomerism) of staggered paths and circuits on the diamond
lattice, or paths/circuits with angles 90° or 180° on the cubic lattice, use is made of the previously defined
paths-3 (paths of length three bonds defining two intersecting planes). The two cases mentioned above are
examined and exemplified. In the diamond lattice there are three kinds of diamond-paths-3: one is achiral
(Z) and two are chiral and enantiomeric (R and S). In the cubic lattice there are six kinds of orthopaths-3,
of which only two are chiral and enantiomeric (R and S) and four are achiral (I, L, U, and Z). The chiral
paths-3 are the previously defined protochirons in the respective lattice. Coding ascribes to each bond the
letter that would characterize it if it were the central bond of an isolated path-3. To obtain a unique code out
of several equally correct ones it is proposed to use the convention of inverse alphabetic priority in the
above system of letters.
Titel in ÜbersetzungVerwendung von Protochirons für dreidimensionale Codierung bestimmter chemischer Strukturen.
OriginalspracheEnglisch
ZeitschriftJournal of Chemical Information and Computer Science
Jahrgang41
Ausgabenummer5
Seiten (von - bis)1145-1149
Anzahl der Seiten5
ISSN0095-2338
DOIs
PublikationsstatusErschienen - 21.08.2001
Extern publiziertJa

DOI

Zuletzt angesehen

Publikationen

  1. Gaussian processes for dispatching rule selection in production scheduling
  2. An analytical approach to evaluating bivariate functions of fuzzy numbers with one local extremum
  3. The learning net - an interactive representation of shared knowledge
  4. Supporting the Decision of the Order Processing Strategy by Using Logistic Models
  5. Differences Between Classical and Bayesian Estimates for Mixed Logit Models
  6. Continuous and Discrete Concepts for Detecting Transport Barriers in the Planar Circular Restricted Three Body Problem
  7. Cognitive load and instructionally supported learning with provided and learner-generated visualizations
  8. Introducing parametric uncertainty into a nonlinear friction model
  9. Switching Dispatching Rules with Gaussian Processes
  10. An analytical approach to evaluating nonmonotonic functions of fuzzy numbers
  11. Graphism and Flatness. The Line as Mediator between Time and Space, Intuition and Concept
  12. Distinguishing state variability from trait change in longitudinal data
  13. Sliding-Mode-Based Input-Output Linearization of a Peltier Element for Ice Clamping Using a State and Disturbance Observer
  14. Top-down contingent attentional capture during feed-forward visual processing
  15. Dimension estimates for certain sets of infinite complex continued fractions
  16. Evaluating a Bayesian Student Model of Decimal Misconceptions
  17. Sensor concept for solving the direct kinematics problem of the Stewart-Gough platform
  18. An Integrative Framework of Environmental Management Accounting
  19. Integrating Common Ground and Informativeness in Pragmatic Word Learning
  20. Robust feedback linearization using an adaptive PD regulator for a sensorless control of a throttle valve
  21. Beyond Path Dependency
  22. Simulation and optimization of material and energy flow systems
  23. Duration of Organizational Decision Processes in Organizations in View of Simulation Calculations
  24. Comparison of three methods of length compensation in a parallel kinematic and their equivalence conditions
  25. Validation of Inspection Frameworks and Methods
  26. Multiscale solutions of the electromagnetic continuity differential equation using packets of harmonic wavelets
  27. Robustness of coherent sets computations
  28. Nonlinear anisotropic boundary value problems – regularity results and multiscale discretizations
  29. A toolkit for robust risk assessment using F-divergences
  30. An approach for dynamic triangulation using servomotors